Navigation

HEAS Data Platform · Materials Science Database

Pr3PI3

Alexandria ALEX

Alex-ID: agm003545674 · Space group: C2/m (#12)

Basic Information

Formula
Pr3PI3
Alex-ID
agm003545674
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
575.08
ų
Cell a
8.5226
Å
Cell b
8.5226
Å
Cell c
9.1888
Å
α angle
108.39
°
β angle
108.39
°
γ angle
99.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3PI3
Pr
6.00 · 42.9%
P
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4682
eV/atom
Formation energy
-0.9345
eV/atom
Corrected total energy
-61.9072
eV
Raw total energy
-61.9072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
8.5167
Total magnetisation
1.8965
μB

Additional Information

Prototype ID

AB3C3_327_spg12

Decomposition

Pr4PI5 Pr2PI

Computed at

2022-04-04 03:56:23.036950

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545674).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003545674
data_agm003545674
_cell_length_a     8.52264
_cell_length_b     8.52264
_cell_length_c     9.18875
_cell_angle_alpha  108.38698
_cell_angle_beta   108.38698
_cell_angle_gamma  99.33387
_cell_volume       575.08375
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.94504 0.94504 0.18236 1.00000
  Pr2 Pr 0.82666 0.48624 0.80034 1.00000
  Pr3 Pr 0.48624 0.82666 0.80034 1.00000
  Pr4 Pr 0.17334 0.51376 0.19966 1.00000
  Pr5 Pr 0.51376 0.17334 0.19966 1.00000
  Pr6 Pr 0.05496 0.05496 0.81764 1.00000
  P1 P 0.81449 0.81449 0.83810 1.00000
  P2 P 0.18551 0.18551 0.16190 1.00000
  I1 I 0.58820 0.58820 0.32675 1.00000
  I2 I 0.15988 0.84012 0.50000 1.00000
  I3 I 0.84012 0.15988 0.50000 1.00000
  I4 I 0.26316 0.73684 0.00000 1.00000
  I5 I 0.73684 0.26316 0.00000 1.00000
  I6 I 0.41180 0.41180 0.67325 1.00000
Get direct link